Spektraris NMR
1-Hydroxy-2-deacetoxy-5-decinnamoyl-taxinine j
Common Name: 1-Hydroxy-2-deacetoxy-5-decinnamoyl-taxinine j
Synonyms: 7,13-Diacetyl-7-debenzoylbrevifoliol
CAS Registry Number: 148877-83-2
InChI: InChI=1S/C28H40O10/c1-13-19-11-28(34)12-21(35-15(3)29)14(2)23(26(28,7)8)24(37-17(5)31)25(38-18(6)32)27(19,9)22(10-20(13)33)36-16(4)30/h19-22,24-25,33-34H,1,10-12H2,2-9H3/t19-,20+,21+,22+,24-,25+,27+,28+/m1/s1
InChIKey: InChIKey=YPYSOEHZGCEXLC-CKBROUOMSA-N
Formula: C28H40O10
Molecular Weight: 536.61
Exact Mass: 536.2621
NMR Solvent: CDCl3
MHz: 300.0
Calibration: Calibration not mentioned in literature reference.
NMR references: Chattopadhyay, S.K., Pal, A., Maulik, P.R., Kaur, T., Garg, A., and Khanuja, S.P.S. (2006). Taxoid from the needles of the Himalayan yew Taxus wallichiana with cytotoxic and immunomodulatory activities. Bioorganic & Medicinal Chemistry Letters 16, 2446–2449.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2α | 1.7 | m | |
| 2β | 1.85 | m | |
| 3 | 3.16 | d | 4.89 |
| 5 | 4.32 | br s | |
| 6α | 2.13 | m | |
| 6β | 2 | m | |
| 7 | 5.66 | dd | 11.3, 5 |
| 9 | 5.83 | d | 11 |
| 10 | 6.27 | d | 11 |
| 13 | 5.9 | m | |
| 14α | 1.56 | m | |
| 16 | 1.55 | s | |
| 17 | 1.07 | s | |
| 18 | 2.17 | s | |
| 19 | 0.82 | s | |
| 20α | 5.2 | br s | |
| 20β | 4.9 | br s | |
| OCOCH3 | 1.99 | s | |
| OCOCH3 | 2.03 | s | |
| OCOCH3 | 2.05 | s | |
| OCOCH3 | 2.07 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 75.5 |
| 2 | 36.4 |
| 3 | 39.8 |
| 4 | 151.4 |
| 5 | 73.6 |
| 6 | 37.1 |
| 7 | 70 |
| 8 | 47.4 |
| 9 | 75.7 |
| 10 | 72.2 |
| 11 | 136.2 |
| 12 | 139.7 |
| 13 | 71.4 |
| 14 | 42.1 |
| 15 | 43.6 |
| 16 | 21.2 |
| 17 | 28.5 |
| 18 | 16 |
| 19 | 12.9 |
| 20 | 112 |
| OCOCH3 | 20.8 |
| OCOCH3 | 20.9 |
| OCOCH3 | 21.1 |
| OCOCH3 | 21.6 |
| OCOCH3 | 169.3 |
| OCOCH3 | 169.8 |
| OCOCH3 | 170.1 |
| OCOCH3 | 170.4 |
